Structure of PDB 6yw2 Chain A Binding Site BS03

Receptor Information
>6yw2 Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKPLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGK
FTDGIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRT
KAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIF
PEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADER
ARAKVKYLT
Ligand information
Ligand IDUN9
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
ACDLabs 10.04O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
FormulaC12 H9 Cl N2 O4
NameN-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
ChEMBLCHEMBL426560
DrugBankDB08687
ZINCZINC000000007670
PDB chain6yw2 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6yw2 Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		D254 M299 Y303 Y310 H313 Y329 L343 H374 V376 R383
Binding residue
(residue number reindexed from 1)		D58 M103 Y107 Y114 H117 Y133 L147 H178 V180 R187
Annotation score1
Binding affinityBindingDB: IC50=300nM,EC50=79000nM,Kd=80nM
Enzymatic activity
Enzyme Commision number 1.14.11.29: hypoxia-inducible factor-proline dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0031418 L-ascorbic acid binding

View graph for
Molecular Function
External links
PDB RCSB:6yw2, PDBe:6yw2, PDBj:6yw2
PDBsum6yw2
PubMed33319810
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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